cycloheptanesulfinic acid

C7H14O2S — CID 57421187

IUPACcycloheptanesulfinic acid
SMILESO=S(O)C1CCCCCC1
InChIInChI=1S/C7H14O2S/c8-10(9)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,8,9)
InChIKeyITNGWOWKTYEVRY-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.93
Rot. Bonds1

About cycloheptanesulfinic acid

cycloheptanesulfinic acid (PubChem CID 57421187) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is cycloheptanesulfinic acid.

Molecular Properties

Compound Namecycloheptanesulfinic acid
PubChem CID57421187
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namecycloheptanesulfinic acid
SMILESO=S(O)C1CCCCCC1
InChIInChI=1S/C7H14O2S/c8-10(9)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,8,9)
InChIKeyITNGWOWKTYEVRY-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze cycloheptanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cycloheptanesulfinic acid?
The IUPAC name of cycloheptanesulfinic acid (CID 57421187) is cycloheptanesulfinic acid.
What is the SMILES notation for cycloheptanesulfinic acid?
The canonical SMILES for cycloheptanesulfinic acid is O=S(O)C1CCCCCC1.
What is the InChIKey of cycloheptanesulfinic acid?
The InChIKey is ITNGWOWKTYEVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c8-10(9)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,8,9).
What are the key properties of cycloheptanesulfinic acid?
cycloheptanesulfinic acid has a molecular weight of 162.25 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptanesulfinic acid is sourced from PubChem (CID 57421187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).